[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone

C11H11F2NO2S — CID 63106593

IUPAC[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccccc1SC(F)F)N1CC(O)C1
InChIInChI=1S/C11H11F2NO2S/c12-11(13)17-9-4-2-1-3-8(9)10(16)14-5-7(15)6-14/h1-4,7,11,15H,5-6H2
InChIKeyDXZIBFJDAILEFF-UHFFFAOYSA-N
MW259.28 g/mol
LogP1.82
Rot. Bonds3

About [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone

[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone (PubChem CID 63106593) has the molecular formula C11H11F2NO2S and a molecular weight of 259.28 g/mol. Its IUPAC name is [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
PubChem CID63106593
Molecular FormulaC11H11F2NO2S
Molecular Weight259.28 g/mol
Exact Mass259.05
IUPAC Name[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone
SMILESO=C(c1ccccc1SC(F)F)N1CC(O)C1
InChIInChI=1S/C11H11F2NO2S/c12-11(13)17-9-4-2-1-3-8(9)10(16)14-5-7(15)6-14/h1-4,7,11,15H,5-6H2
InChIKeyDXZIBFJDAILEFF-UHFFFAOYSA-N
XLogP1.82
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
[2-(difluoromethylsulfanyl)phenyl]-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121192017
(3-fluoro-2-iodophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 75431268
[(3S)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 129416252
4-[2-(difluoromethylsulfanyl)benzoyl]thiomorpholine-3-carboxylic acid
CID 82903831
(3-hydroxyazetidin-1-yl)-(3-hydroxy-2-methylphenyl)methanone
CID 82829609
2-(difluoromethylsulfanyl)-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279883
[2-(difluoromethylsulfanyl)phenyl]-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336714
[2-(difluoromethylsulfanyl)phenyl]-[4-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122341087
2-amino-1-[2-(difluoromethylsulfanyl)phenyl]ethanone
CID 117309153

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The IUPAC name of [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone (CID 63106593) is [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone.
What is the SMILES notation for [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The canonical SMILES for [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone is O=C(c1ccccc1SC(F)F)N1CC(O)C1.
What is the InChIKey of [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone?
The InChIKey is DXZIBFJDAILEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2S/c12-11(13)17-9-4-2-1-3-8(9)10(16)14-5-7(15)6-14/h1-4,7,11,15H,5-6H2.
What are the key properties of [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone?
[2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone has a molecular weight of 259.28 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfanyl)phenyl]-(3-hydroxyazetidin-1-yl)methanone is sourced from PubChem (CID 63106593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).